2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

C19H23F4N5O — CID 171690247

IUPAC2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F
InChIInChI=1S/C19H23F4N5O/c1-18(2,3)16-15(20)17(25-11-24-16)27-8-6-12(7-9-27)10-28-14(29)5-4-13(26-28)19(21,22)23/h4-5,11-12H,6-10H2,1-3H3
InChIKeyIYCKLIZUVGXRND-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.41
Rot. Bonds3

About 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one

2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 171690247) has the molecular formula C19H23F4N5O and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID171690247
Molecular FormulaC19H23F4N5O
Molecular Weight413.42 g/mol
Exact Mass413.18
IUPAC Name2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCC(C)(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F
InChIInChI=1S/C19H23F4N5O/c1-18(2,3)16-15(20)17(25-11-24-16)27-8-6-12(7-9-27)10-28-14(29)5-4-13(26-28)19(21,22)23/h4-5,11-12H,6-10H2,1-3H3
InChIKeyIYCKLIZUVGXRND-UHFFFAOYSA-N
XLogP3.41
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 171690247) is 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is CC(C)(C)c1ncnc(N2CCC(Cn3nc(C(F)(F)F)ccc3=O)CC2)c1F.
What is the InChIKey of 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is IYCKLIZUVGXRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N5O/c1-18(2,3)16-15(20)17(25-11-24-16)27-8-6-12(7-9-27)10-28-14(29)5-4-13(26-28)19(21,22)23/h4-5,11-12H,6-10H2,1-3H3.
What are the key properties of 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 413.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-tert-butyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 171690247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).